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566170-04-5 molecular structure
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2-{4-[(11C)methylamino]phenyl}-1,3-benzothiazol-6-ol

ChemBase ID: 129012
Molecular Formular: C14H12N2OS
Molecular Mass: 255.3236136
Monoisotopic Mass: 255.07846761
SMILES and InChIs

SMILES:
[11CH3]Nc1ccc(cc1)c1nc2c(s1)cc(cc2)O
Canonical SMILES:
[11CH3]Nc1ccc(cc1)c1nc2c(s1)cc(cc2)O
InChI:
InChI=1S/C14H12N2OS/c1-15-10-4-2-9(3-5-10)14-16-12-7-6-11(17)8-13(12)18-14/h2-8,15,17H,1H3/i1-1
InChIKey:
ZQAQXZBSGZUUNL-BJUDXGSMSA-N

Cite this record

CBID:129012 http://www.chembase.cn/molecule-129012.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{4-[(11C)methylamino]phenyl}-1,3-benzothiazol-6-ol
IUPAC Traditional name
pittsburgh compound B
Synonyms
PiB
Pittsburgh compound B
CAS Number
566170-04-5
PubChem SID
162223314
PubChem CID
2826731
Wikipedia Title
Pittsburgh_compound_B

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.227344  H Acceptors
H Donor LogD (pH = 5.5) 3.3012948 
LogD (pH = 7.4) 3.301005  Log P 3.3074548 
Molar Refractivity 84.405 cm3 Polarizability 29.494806 Å3
Polar Surface Area 45.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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